7172057
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
8
8
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
6
6
7
7
9
9
9
10
10
10
11
8
21
11
4
5
9
6
10
7
12
8
13
8
11
14
15
16
17
18
19
20
1
1
2
1
2
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
1.8812
3.3264
-1.4383
-1.5996
-0.1578
-0.4804
0.9614
0.8001
-2.622
-2.9607
2.2896
-0.0317
-0.5952
-3.2328
-2.3237
-3.2337
-2.9119
-3.5184
-3.5186
2.3384
2.7105
-1.7118
0.4333
0.7828
-0.6028
1.3358
-1.4352
0.5033
-0.8822
1.6934
-1.2172
1.1007
2.4162
-2.5165
1.532
2.7477
1.531
-2.3118
-0.9191
-0.9197
2.2029
-1.2117
-0.001
0.0009
-0.0002
0.0002
-0.0004
0.0003
-0.0005
0
-0.0001
0.0006
0.0003
-0.0005
0.0005
0.894
-0.0009
-0.8935
0.001
0.8943
-0.8933
0.0003
-0.0079
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
006D6FD900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
29.817
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11206711 2 18338233868449869757
12897270 3 18338795727286210829
12932764 1 17561075942781449550
13380535 21 18339373963075802225
13380535 76 18338511950338930727
14325111 11 18410575097906982240
14897335 6 18339072692763804813
16945 1 18338517576635357639
193761 8 18266458707076662243
19973954 147 18410857620596938477
21040471 1 18410573976603889956
21501502 16 18410290268281069707
2334 1 18410573972398560963
23402655 69 18268975533002320613
23463225 33 18334289864606707712
23552423 10 18261395511712393302
23559900 14 18272376365627687972
2748010 2 18411140190837886503
369184 2 18059856215815238824
5084963 1 18129949012581060472
528886 8 18410849928252697089
53812653 166 18343861121442042777
6333449 129 18412823590458660597
68250623 7 18338237068026535483
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
214.64
4.2
1.9
0.6
0.79
0.07
0
-0.39
0
-0.52
0
-0.05
-0.01
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
449.908
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
122.9
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
15
1 -0.53
10 0.14
11 0.42
12 0.15
13 0.15
2 -0.57
20 0.06
21 0.45
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 0.09
8 0.08
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
3
1 1 donor
1 2 acceptor
6 3 4 5 6 7 8 rings
11
0
0
0
0
0
0
0
1
12